Structure of PDB 8ro0 Chain A Binding Site BS05

Receptor Information

>8ro0 Chain A (length=2231) Species: 6239 (Caenorhabditis elegans)

DSILEEKSRKWKQLQGKRYSEKKKFGMSDTQKEEMPPEHVRKVIRDHGDM
TSRKYRHDKRVYLGALKYMPHAVLKLLENMPMPWEQIRDVKVLYHITGAI
TFVNDIPRVIEPVYMAQWGTMWIMMRREKRDRRHFKRMRFPPFDDEEPPL
DYADNILDVEPLEPIQMELDPEEDGAVAEWFYDHKPLATTRFVNGPTYRK
WAFSIPQMSTLYRLANQLLTDLVDDNYFYLFDMKSFFTAKALNVAIPGGP
KFEPLVKDLHTDEDWNEFNDINKVIIRAPIRTEYRIAFPFMYNNLISSLP
VQVSWYHTPSVVFIKTEDPDLPAFYYDPLINPIVLSNLKATEENLPEGEE
EDEWELPEDVRPIFEDVPLYTDNTANGLALLWAPRPFNLRSGRTRRAVDV
PLVKSWYREHCPAGMPVKVRVSYQKLLKVFVLNALKHRPPKPQKRRYLFR
SFKATKFFQTTTLDWVEAGLQVLRQGYNMLNLLIHRKNLNYLHLDYNFNL
KPVKTLTTKERKKSRFGNAFHLCREILRLTKLVVDAHVQYRLNNVDAYQL
ADGLQYIFAHVGQLTGMYRYKYKLMRQVRMCKDLKHLIYYRFNTGPVGKG
PGCGFWAPGWRVWLFFLRGITPLLERWLGNLLSRQFEGRHSKGVAKTVTK
QRVESHFDLELRAAVMHDILDMMPDGIKQNKARVILQHLSEAWRCWKANI
PWKVPGLPTPVENMILRYVKAKADWWTNSAHYNRERVRRGATVDKTVCKK
NLGRLTRLYLKSEQERQHNYLKDGPYISAEEAVAIYTTTVHWLESRRFSP
IPFPPLSYKHDTKLLILALERLKESYSVKNRLNQSQREELALIEQAYDNP
HEALSRIKRHMLTQRAFKEVGIEFMDLYTHLIPVYDIEPLEKVTDAYLDQ
YLWYEADKRRLFPAWVKPGDTEPPPLLTYKWCQGLNNLQDVWETSEGECN
VIMETKLEKIAEKMDLTLLNRLLRLIVDHNIADYMTSKNNVLINYKDMNH
TNSFGIIRGLQFASFIVQFYGLVLDLLVLGLRRASEIAGPPQCPNEFLQF
QDVATEIGHPIRLYCRYIDRVWIMFRFSADEARDLIQRYLTEHPDPNNEN
IVGYNNKKCWPRDARMRLMKHDVNLGRAVFWDIKNRLPRSITTVEWENSF
VSVYSKDNPNMLFDMSGFECRILPKCRTANEEFVHRDGVWNLQNEVTKER
TAQCFLKVDEESLSKFHNRIRQILMSSGSTTFTKIVNKWNTALIGLMTYF
REAVVNTQELLDLLVKCENKIQTRIKIGLNSKMPSRFPPVVFYTPKEIGG
LGMLSMGHVLIPQSDLRWMQQTEAGGVTHFRSQLIPNLYRYIQPWEAEFV
DSVRVWAEYALKRQEANAQNRRLTLEDLDDSWDRGIPRINTLFQKDRHTL
AYDKGWRVRTEFKAYQILKQNPFWWTHQRHDGKLWNLNNYRTDMIQALGG
VEGILEHTLFRGTYFPTWEGLFWERASGFEESMKFKKLTNAQRSGLNQIP
NRRFTLWWSPTINRANVYVGFQVQLDLTGIFMHGKIPTLKISLIQIFRAH
LWQKIHESVVMDLCQVFDQELDALEIQTVQKETIHPRKSYKMNSSCADVL
LFAQYKWNVSRPSLMADSKDVMDNTTTQKYWLDVQLRWGDYDSHDVERYA
RAKFLDYTTDNMSIYPSPTGVLIAIDLAYNLYSAYGNWFPGMKPLIRQAM
AKIIKANPAFYVLRERIRKGLQLYSSENYGELFSNQIIWFVDDTNVYRVT
IHKTFEGNLTTKPINGAIFIFNPRTGQLFLKIIHTSVWAGQKRLSQLAKW
KTAEEVAALIRSLPVEEQPRQIIVTRKAMLDPLEVHLLDFPNIVIKGSEL
MLPFQAIMKVEKFGDLILKATEPQMVLFNLYDDWLKTISSYTAFSRVVLI
MRGMHINPDKTKVILKPDKTTITEPHHIWPTLSDDDWIKVELALKDMILA
DYGKKNNVNVASLTQSEVRDIILGMEISAPSQQEWRVRAISSTNLHLRTQ
HIYVNSDDVKDTGYTYILPKNILKKFITISDLRTQIAGFMYGVSPPDNPQ
VKEIRCIVLVPQTGSHQQVNLPTQLPDHELLRDFEPLGWMHTQPNELPQL
SPQDVTTHAKLLTDNISWDGEKTVMITCSFTPGSVSLTAYKLTPSGYEWG
KANTDKGNNPKGYMPTHYEKVQMLLSDRFLGYFMVPSNGVWNYNFQGQRW
SPAMKFDVCLSNPKEYYHEDHRPVHFHNFKA

Ligand information

• Ligand ID: IHP
• InChI: InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-
• InChIKey: IMQLKJBTEOYOSI-GPIVLXJGSA-N
• SMILES:
  CACTVS 3.385: O[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
  ACDLabs 12.01
  OpenEye OEToolkits 2.0.7: C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
  CACTVS 3.385: O[P](O)(=O)O[C@@H]1[C@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O
• Formula: C6 H18 O24 P6
• Name: INOSITOL HEXAKISPHOSPHATE;
  MYO-INOSITOL HEXAKISPHOSPHATE;
  INOSITOL 1,2,3,4,5,6-HEXAKISPHOSPHATE
• ChEMBL: CHEMBL1233511
• DrugBank: DB14981
• ZINC: ZINC000169289809
• PDB chain: 8ro0 Chain A Residue 3000

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8ro0 Mechanism for the initiation of spliceosome disassembly.
• Resolution: 2.9 Å
• Binding residue (original residue number in PDB): K434 K601 N1539
• Binding residue (residue number reindexed from 1): K418 K585 N1516
• Annotation score: 4

External links

• PDB: RCSB:8ro0, PDBe:8ro0, PDBj:8ro0
• PDBsum: 8ro0
• PubMed: 38925148
• UniProt: P34369|PRP8_CAEEL Pre-mRNA-splicing factor 8 homolog (Gene Name=prp-8)